4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid

C9H14N4O3 — CID 64889363

IUPAC4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C9H14N4O3/c10-6(1-2-8(14)15)9(16)13-5-7-11-3-4-12-7/h3-4,6H,1-2,5,10H2,(H,11,12)(H,13,16)(H,14,15)
InChIKeyGFAQZQDPRVZBFH-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.78
Rot. Bonds6

About 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid

4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid (PubChem CID 64889363) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid
PubChem CID64889363
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C9H14N4O3/c10-6(1-2-8(14)15)9(16)13-5-7-11-3-4-12-7/h3-4,6H,1-2,5,10H2,(H,11,12)(H,13,16)(H,14,15)
InChIKeyGFAQZQDPRVZBFH-UHFFFAOYSA-N
XLogP-0.78
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
CID 64529573
4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498569
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
CID 64532215
2-amino-N-(1H-imidazol-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 77043322
7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
CID 64524727
3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
4-amino-5-oxo-5-(pyrimidin-2-ylamino)pentanoic acid
CID 64895405
2-cyano-N-(1H-imidazol-2-ylmethyl)pentanamide
CID 64530573
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103
2-(3-aminophenyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 106591515

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid (CID 64889363) is 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NCc1ncc[nH]1.
What is the InChIKey of 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid?
The InChIKey is GFAQZQDPRVZBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-6(1-2-8(14)15)9(16)13-5-7-11-3-4-12-7/h3-4,6H,1-2,5,10H2,(H,11,12)(H,13,16)(H,14,15).
What are the key properties of 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid?
4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 64889363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).